3'-(2-Hydroxy-3-methylbut-3-enyl)-4,2',4'-trihydroxychalcone
PubChem CID: 6476085
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| Compound Synonyms | 3'-(2-Hydroxy-3-methylbut-3-enyl)-4,2',4'-trihydroxychalcone, CHEMBL428420, LMPK12120062, 2',4',4,2''-Tetrahydroxy-3'-(3''-methylbut-3''-enyl)-chalcone, (E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methyl-but-3-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INVPDHNCDPICSJ-WEVVVXLNSA-N |
| Fcsp3 | 0.15 |
| Logs | -3.433 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.552 |
| Compound Name | 3'-(2-Hydroxy-3-methylbut-3-enyl)-4,2',4'-trihydroxychalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.461025 |
| Inchi | InChI=1S/C20H20O5/c1-12(2)19(24)11-16-18(23)10-8-15(20(16)25)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,19,21,23-25H,1,11H2,2H3/b9-5+ |
| Smiles | CC(=C)C(CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psoralea Acaulis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Psoralea Drupacea (Plant) Rel Props:Reference: